3-[(4S,5R)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide

C32H30N6OS — CID 100727554

About 3-[(4S,5R)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide

3-[(4S,5R)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide (PubChem CID 100727554) has the molecular formula C32H30N6OS and a molecular weight of 546.70 g/mol. Its IUPAC name is 3-[(4S,5R)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide.

Molecular Properties

• Compound Name: 3-[(4S,5R)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
• PubChem CID: 100727554
• Molecular Formula: C32H30N6OS
• Molecular Weight: 546.70 g/mol
• Exact Mass: 546.22
• IUPAC Name: 3-[(4S,5R)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
• SMILES: Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cccc3ccccc23)c(C)n1-c1cccnc1
• InChI: InChI=1S/C32H30N6OS/c1-21-19-26(22(2)38(21)24-11-8-16-33-20-24)31-30(28-13-5-6-17-34-28)36-32(40)37(31)18-15-29(39)35-27-14-7-10-23-9-3-4-12-25(23)27/h3-14,16-17,19-20,30-31H,15,18H2,1-2H3,(H,35,39)(H,36,40)/t30-,31-/m1/s1
• InChIKey: LCMSSOXIZGLXOJ-FIRIVFDPSA-N
• XLogP: 6.04
• TPSA: 75.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.70
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4S,5R)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide?

The IUPAC name of 3-[(4S,5R)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide (CID 100727554) is 3-[(4S,5R)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide.

What is the SMILES notation for 3-[(4S,5R)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide?

The canonical SMILES for 3-[(4S,5R)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide is Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cccc3ccccc23)c(C)n1-c1cccnc1.

What is the InChIKey of 3-[(4S,5R)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide?

The InChIKey is LCMSSOXIZGLXOJ-FIRIVFDPSA-N. The full InChI is InChI=1S/C32H30N6OS/c1-21-19-26(22(2)38(21)24-11-8-16-33-20-24)31-30(28-13-5-6-17-34-28)36-32(40)37(31)18-15-29(39)35-27-14-7-10-23-9-3-4-12-25(23)27/h3-14,16-17,19-20,30-31H,15,18H2,1-2H3,(H,35,39)(H,36,40)/t30-,31-/m1/s1.

What are the key properties of 3-[(4S,5R)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide?

3-[(4S,5R)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide has a molecular weight of 546.70 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S,5R)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide is sourced from PubChem (CID 100727554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).